Exploring the Mechanism of Curcumin on Retinoblastoma Based on Network Pharmacology and Molecular Docking
Chengfu Wu1, Wenli Zheng1, Jifa Zhang2
1Ophthalmology Department, Affiliated Hospital of Panzhihua University, Panzhihua 617099, Sichuan, China.
Background:
Curcumin shows great effects of inhibiting tumor cell proliferation, inducing apoptosis, inhibiting tumor metastasis, and inhibiting angiogenesis on a variety of tumors. However, the biological activity and possible mechanisms of curcumin in the treatment of retinoblastoma have not been fully elucidated. This study explored the potential therapeutic targets and pharmacological mechanisms of curcumin against retinoblastoma based on network pharmacology and molecular docking.
Methods:
The genes corresponding to curcumin targets were screened from the HERB, PharmMapper, and SwissTargetPrediction databases. Protein-protein interaction (PPI) networks were constructed for the intersecting targets in the STRING database. Cytoscape 3.7.0 was used for network topology analysis and screening of important targets. R 4.1.0 software was used for Gene Ontology (GO) function enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis of intersection targets. The molecular structures of curcumin and core target proteins were obtained from PubChem and PDB databases, and the two were preprocessed and molecularly docked using AutoDockTools and PyMOL software.
Results:
Through network data mining, we obtained 504 curcumin targets and 966 retinoblastoma disease targets, and 44 potential targets for curcumin treatment of retinoblastoma were obtained by mapping. Three core targets were obtained from network topology analysis. 462 biological processes, 21 cellular compositions, and 34 molecular functions were obtained by GO enrichment analysis. KEGG pathway analysis revealed 94 signaling pathways, mainly involving chemical carcinogenesis-receptor activation, chemical carcinogenesis-reactive oxygen species, viral carcinogenesis, Th17 cell differentiation, etc. The molecular docking results indicated that the binding energy of curcumin to the core targets was less than 0 kJ mol-1, among which the binding energy of RB1 and CDKN2A to curcumin was less than -5 kJ mol-1 with significant binding activity.
Conclusion:
Based on molecular docking technology and network pharmacology, we initially revealed that curcumin exerts its therapeutic effects on retinoblastoma with multitarget, multipathway, and multibiological functions, providing a theoretical basis for subsequent studies.
Insights
Curcumin shows potential for treating retinoblastoma by targeting multiple pathways and biological functions. This study provides a theoretical foundation for further research into curcumin
Area of Science:
- Pharmacology
- Oncology
- Computational Biology
Background:
- Curcumin exhibits anti-cancer properties, including inhibiting tumor proliferation and angiogenesis.
- Its specific mechanisms in retinoblastoma treatment remain largely unelucidated.
- This study investigates curcumin's therapeutic potential for retinoblastoma.
Purpose of the Study:
- To explore potential therapeutic targets of curcumin in retinoblastoma.
- To elucidate the pharmacological mechanisms of curcumin against retinoblastoma.
- To provide a theoretical basis for future retinoblastoma treatment strategies involving curcumin.
Main Methods:
- Network pharmacology was employed to identify curcumin and retinoblastoma targets.
- Protein-protein interaction networks were constructed and analyzed.
- Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed.
- Molecular docking was utilized to assess binding affinities between curcumin and core targets.
Main Results:
- 44 potential targets for curcumin in retinoblastoma treatment were identified.
- Network analysis revealed three core targets.
- GO and KEGG analyses indicated involvement in various biological processes and signaling pathways.
- Molecular docking confirmed significant binding activity between curcumin and core targets like RB1 and CDKN2A.
Conclusions:
- Curcumin demonstrates multitarget, multipathway, and multibiological functions in treating retinoblastoma.
- Network pharmacology and molecular docking provide initial insights into curcumin's therapeutic effects.
- This study lays the groundwork for further investigation into curcumin-based retinoblastoma therapies.
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